(3R,4R)-4-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-methyloxetan-2-one

C36H36ClFN6O4 — CID 168962041

About (3R,4R)-4-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-methyloxetan-2-one

(3R,4R)-4-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-methyloxetan-2-one (PubChem CID 168962041) has the molecular formula C36H36ClFN6O4 and a molecular weight of 671.17 g/mol. Its IUPAC name is (3R,4R)-4-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-methyloxetan-2-one.

Molecular Properties

• Compound Name: (3R,4R)-4-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-methyloxetan-2-one
• PubChem CID: 168962041
• Molecular Formula: C36H36ClFN6O4
• Molecular Weight: 671.17 g/mol
• Exact Mass: 670.25
• IUPAC Name: (3R,4R)-4-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-methyloxetan-2-one
• SMILES: C[C@H]1C(=O)O[C@H]1C(=O)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc13)C2
• InChI: InChI=1S/C36H36ClFN6O4/c1-20-31(48-34(20)46)33(45)44-22-10-11-23(44)18-42(17-22)32-25-16-39-29(24-8-2-6-21-7-3-9-26(37)27(21)24)28(38)30(25)40-35(41-32)47-19-36-12-4-14-43(36)15-5-13-36/h2-3,6-9,16,20,22-23,31H,4-5,10-15,17-19H2,1H3/t20-,22?,23?,31-/m1/s1
• InChIKey: YKRZXOFLJSIJBT-BZYVWTFASA-N
• XLogP: 5.39
• TPSA: 100.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.17
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-methyloxetan-2-one?

The IUPAC name of (3R,4R)-4-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-methyloxetan-2-one (CID 168962041) is (3R,4R)-4-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-methyloxetan-2-one.

What is the SMILES notation for (3R,4R)-4-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-methyloxetan-2-one?

The canonical SMILES for (3R,4R)-4-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-methyloxetan-2-one is C[C@H]1C(=O)O[C@H]1C(=O)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc13)C2.

What is the InChIKey of (3R,4R)-4-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-methyloxetan-2-one?

The InChIKey is YKRZXOFLJSIJBT-BZYVWTFASA-N. The full InChI is InChI=1S/C36H36ClFN6O4/c1-20-31(48-34(20)46)33(45)44-22-10-11-23(44)18-42(17-22)32-25-16-39-29(24-8-2-6-21-7-3-9-26(37)27(21)24)28(38)30(25)40-35(41-32)47-19-36-12-4-14-43(36)15-5-13-36/h2-3,6-9,16,20,22-23,31H,4-5,10-15,17-19H2,1H3/t20-,22?,23?,31-/m1/s1.

What are the key properties of (3R,4R)-4-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-methyloxetan-2-one?

(3R,4R)-4-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-methyloxetan-2-one has a molecular weight of 671.17 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-methyloxetan-2-one is sourced from PubChem (CID 168962041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).